GENERAL INFO

Title: 000057428
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/35974
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 14 H 23 Br 1 N 2 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -819.509949536 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.6560 -3.7054 -2.6264 5.2614

Quadrupole moment

XX YY ZZ XY XZ YZ
-92.1297 -116.6482 -131.4635 -4.0457 -9.8656 1.3965

JOB |

Energies

Energy Value Units
SCF Done: -819.509844005 Eh
Zero-point correction 0.350232 Eh
Thermal correction to Energy 0.372197 Eh
Thermal correction to Enthalpy 0.373141 Eh
Thermal correction to Gibbs Free Energy 0.297384 Eh
Sum of electronic and zero-point Energies -819.159612 Eh
Sum of electronic and thermal Energies -819.137647 Eh
Sum of electronic and thermal Enthalpies -819.136703 Eh
Sum of electronic and thermal Free Energies -819.212460 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.9599 4.6224 1.5676 5.2598

Quadrupole moment

XX YY ZZ XY XZ YZ
-95.3134 -109.8852 -130.4941 10.4150 9.2719 0.1830

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